(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide

C22H17N3O5 — CID 1352963

IUPAC(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1
InChIInChI=1S/C22H17N3O5/c1-14-11-17(25(27)28)5-9-20(14)21-10-8-19(30-21)12-15(13-23)22(26)24-16-3-6-18(29-2)7-4-16/h3-12H,1-2H3,(H,24,26)/b15-12-
InChIKeyYOOMBTRYMNTWDC-QINSGFPZSA-N
MW403.39 g/mol
LogP4.72
Rot. Bonds6

About (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide

(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 1352963) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID1352963
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1
InChIInChI=1S/C22H17N3O5/c1-14-11-17(25(27)28)5-9-20(14)21-10-8-19(30-21)12-15(13-23)22(26)24-16-3-6-18(29-2)7-4-16/h3-12H,1-2H3,(H,24,26)/b15-12-
InChIKeyYOOMBTRYMNTWDC-QINSGFPZSA-N
XLogP4.72
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666
2-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269175
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 1352963) is (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is YOOMBTRYMNTWDC-QINSGFPZSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-14-11-17(25(27)28)5-9-20(14)21-10-8-19(30-21)12-15(13-23)22(26)24-16-3-6-18(29-2)7-4-16/h3-12H,1-2H3,(H,24,26)/b15-12-.
What are the key properties of (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 403.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1352963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).